GENERAL INFO

Title: 000145578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -386.651564290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1820 1.1498 0.0850 1.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5062 -51.6474 -56.8338 2.1322 1.1862 -0.3151

JOB |

Energies

Energy Value Units
SCF Done: -386.651547722 Eh
Zero-point correction 0.174567 Eh
Thermal correction to Energy 0.185889 Eh
Thermal correction to Enthalpy 0.186833 Eh
Thermal correction to Gibbs Free Energy 0.136426 Eh
Sum of electronic and zero-point Energies -386.476981 Eh
Sum of electronic and thermal Energies -386.465659 Eh
Sum of electronic and thermal Enthalpies -386.464715 Eh
Sum of electronic and thermal Free Energies -386.515121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0361 1.1266 0.3034 1.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9797 -52.0340 -56.7607 1.9341 1.5169 0.6111

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